###############################################################################
# Bonshedt-Kupleckaya, E.M. (1946)
# Probl. min. geochim. petr. Acad. Sci. USSR 1946, 43-51
# Some data on the minerals of the perovskite group
# 
# CIF by ICSD-for-WWW,  Copyright 2003 FIZ-Karlsruhe & A.W.Hewat (hewat@ill.fr)
# NOT TO BE PUBLISHED IN ANY FORM. See http://icsd.ill.fr/icsd/conditions.html
###############################################################################

data_77060-ICSD
_database_code_ICSD                77060
_audit_creation_date               2003-04-01
_chemical_name_systematic
'Calcium titanate'
_chemical_formula_structural       
'Ca (Ti O3)'
_chemical_formula_sum              
'Ca1 O3 Ti1'
_publ_section_title                
'Ca1 O3 Ti1'
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Probl. min. geochim. petr. Acad. Sci. USSR' 1946 1946 43 51 PGPASU
loop_
_publ_author_name
Bonshedt-Kupleckaya, E.M.
_cell_length_a                     3.795
_cell_length_b                     3.795
_cell_length_c                     3.795
_cell_angle_alpha                  90.
_cell_angle_beta                   90.
_cell_angle_gamma                  90.
_cell_volume                       54.66
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'P m -3 m'
_symmetry_Int_Tables_number        221
_refine_ls_R_factor_all            
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
   1   'z, y, -x'
   2   'y, x, -z'
   3   'x, z, -y'
   4   'z, x, -y'
   5   'y, z, -x'
   6   'x, y, -z'
   7   'z, -y, x'
   8   'y, -x, z'
   9   'x, -z, y'
  10   'z, -x, y'
  11   'y, -z, x'
  12   'x, -y, z'
  13   '-z, y, x'
  14   '-y, x, z'
  15   '-x, z, y'
  16   '-z, x, y'
  17   '-y, z, x'
  18   '-x, y, z'
  19   '-z, -y, -x'
  20   '-y, -x, -z'
  21   '-x, -z, -y'
  22   '-z, -x, -y'
  23   '-y, -z, -x'
  24   '-x, -y, -z'
  25   '-z, -y, x'
  26   '-y, -x, z'
  27   '-x, -z, y'
  28   '-z, -x, y'
  29   '-y, -z, x'
  30   '-x, -y, z'
  31   '-z, y, -x'
  32   '-y, x, -z'
  33   '-x, z, -y'
  34   '-z, x, -y'
  35   '-y, z, -x'
  36   '-x, y, -z'
  37   'z, -y, -x'
  38   'y, -x, -z'
  39   'x, -z, -y'
  40   'z, -x, -y'
  41   'y, -z, -x'
  42   'x, -y, -z'
  43   'z, y, x'
  44   'y, x, z'
  45   'x, z, y'
  46   'z, x, y'
  47   'y, z, x'
  48   'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+     2.
Ti4+     4.
O2-     -2.
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Ca1 Ca2+ 1 a 0 0 0 0. 1.
Ti1 Ti4+ 1 b 0.5 0.5 0.5 0. 1.
O1 O2- 3 c 0.5 0.5 0 0. 1.
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ca1 Ca2+ . . . . . .
Ti1 Ti4+ . . . . . .
O1 O2- . . . . . .
#End of data_77060-ICSD
